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MMsINC code: MMs02715430

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(N2CCN(CC2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H25N3O3/c1-16-2-6-18(7-3-16)23-12-14-24(15-13-23)19-8-4-17(5-9-19)22-20(25)10-11-21(26)27/h2-9H,10-15H2,1H3,(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.102 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.61857	SlogP: 3.12492	Reactive groups: 0

Topological Properties
Globularity: 0.0140641	Sterimol/B1: 2.88972	Sterimol/B2: 3.02893	Sterimol/B3: 3.22334
Sterimol/B4: 4.92393	Sterimol/L: 23.2897

Surface and Volume Properties
Accessible surface: 665.135	Positive charged surface: 443.535	Negative charged surface: 221.6	Volume: 358.5
Hydrophobic surface: 499.648	Hydrophilic surface: 165.487

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02715431
PUBCHEM-ZINC00627263